N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine

C11H15Br2NO2S — CID 62804885

IUPACN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1Br)C1COCCO1
InChIInChI=1S/C11H15Br2NO2S/c1-2-14-10(8-6-15-3-4-16-8)7-5-9(12)17-11(7)13/h5,8,10,14H,2-4,6H2,1H3
InChIKeyMFDNQGGKIRPPMP-UHFFFAOYSA-N
MW385.12 g/mol
LogP3.34
Rot. Bonds4

About N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine (PubChem CID 62804885) has the molecular formula C11H15Br2NO2S and a molecular weight of 385.12 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine
PubChem CID62804885
Molecular FormulaC11H15Br2NO2S
Molecular Weight385.12 g/mol
Exact Mass382.92
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1Br)C1COCCO1
InChIInChI=1S/C11H15Br2NO2S/c1-2-14-10(8-6-15-3-4-16-8)7-5-9(12)17-11(7)13/h5,8,10,14H,2-4,6H2,1H3
InChIKeyMFDNQGGKIRPPMP-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine (CID 62804885) is N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine is CCNC(c1cc(Br)sc1Br)C1COCCO1.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The InChIKey is MFDNQGGKIRPPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2S/c1-2-14-10(8-6-15-3-4-16-8)7-5-9(12)17-11(7)13/h5,8,10,14H,2-4,6H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine has a molecular weight of 385.12 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 62804885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).